N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide

C21H22FN3O2S — CID 4936582

IUPACN-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c1-21(2,3)25-19(27)16-6-4-5-7-17(16)23-20(28)24-18(26)13-10-14-8-11-15(22)12-9-14/h4-13H,1-3H3,(H,25,27)(H2,23,24,26,28)
InChIKeyXBDIXGCBKQRMLW-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.88
Rot. Bonds4

About N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide

N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide (PubChem CID 4936582) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
PubChem CID4936582
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c1-21(2,3)25-19(27)16-6-4-5-7-17(16)23-20(28)24-18(26)13-10-14-8-11-15(22)12-9-14/h4-13H,1-3H3,(H,25,27)(H2,23,24,26,28)
InChIKeyXBDIXGCBKQRMLW-UHFFFAOYSA-N
XLogP3.88
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
N-tert-butyl-2-(3-phenylprop-2-enoylamino)benzamide
CID 5153514
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6240063
2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
CID 4936592
3-(4-fluorophenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933223
N-cyclohexyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234541
N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
CID 4939099
1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9425511
N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4930656
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide?
The IUPAC name of N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide (CID 4936582) is N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide.
What is the SMILES notation for N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide?
The canonical SMILES for N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide is CC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide?
The InChIKey is XBDIXGCBKQRMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-21(2,3)25-19(27)16-6-4-5-7-17(16)23-20(28)24-18(26)13-10-14-8-11-15(22)12-9-14/h4-13H,1-3H3,(H,25,27)(H2,23,24,26,28).
What are the key properties of N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide?
N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide has a molecular weight of 399.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide is sourced from PubChem (CID 4936582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).